Scutebarbatine H
PubChem CID: 23583634
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| Compound Synonyms | Scutebarbatine H, CHEBI:66448, Q27135009, [(1R,2S,3R,4S,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(2R)-6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3R,4S,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(2R)-6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C26H31NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ADBRHQRSKHISPR-JYNQJKKPSA-N |
| Fcsp3 | 0.5769230769230769 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Scutebarbatine H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 469.21 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 469.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 469.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9910990352941185 |
| Inchi | InChI=1S/C26H31NO7/c1-14-7-5-9-17-24(14,2)21(34-22(29)15-8-6-10-27-12-15)20(28)26(4,31)25(17,3)18-11-16-13-32-23(30)19(16)33-18/h6-8,10,12,17-18,20-21,28,31H,5,9,11,13H2,1-4H3/t17-,18+,20-,21-,24-,25-,26-/m0/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H]3CC4=C(O3)C(=O)OC4)(C)O)O)OC(=O)C5=CN=CC=C5)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients